Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Al-Ba-O-Sc”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba7Sc6Al2O19 by Materials Project

Ba7Sc6Al2O19 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.69 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six ScO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (2.96 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.88 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.12 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.09 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.08 Å) and three longer (2.19 Å) Sc–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Sc3+ atoms to form a mixture of distorted corner and face-sharing OBa4Sc2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ScAlO5 by Materials Project

Ba2ScAlO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.04 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.99–2.72 Å. In the third Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of Sc–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with three equivalent ScO6 octahedra and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.80–1.93 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with three equivalent ScO6 octahedra and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Al–O bond distances ranging from 1.80–1.93 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one ScO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Sc3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Sc3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sc3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sc3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Sc3+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗